1-{2-[(4-methyl-1,4-diazepan-1-yl)methyl]phenoxy}-3-(piperidin-1-yl)propan-2-ol

• ChemBase编号: 315061
• 分子式: C21H35N3O2
• 平均质量: 361.5215
• 单一同位素质量: 361.27292738
• SMILES: c1(CN2CCN(CCC2)C)c(OCC(CN2CCCCC2)O)cccc1
• Canonical SMILES: OC(CN1CCCCC1)COc1ccccc1CN1CCCN(CC1)C
• InChI: InChI=1S/C21H35N3O2/c1-22-10-7-13-24(15-14-22)16-19-8-3-4-9-21(19)26-18-20(25)17-23-11-5-2-6-12-23/h3-4,8-9,20,25H,2,5-7,10-18H2,1H3
• InChIKey: FDSCKNWVNAQEJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(4-methyl-1,4-diazepan-1-yl)methyl]phenoxy}-3-(piperidin-1-yl)propan-2-ol
• IUPAC传统名: 1-{2-[(4-methyl-1,4-diazepan-1-yl)methyl]phenoxy}-3-(piperidin-1-yl)propan-2-ol
• 别名: 1-{2-[(4-methyl-1,4-diazepan-1-yl)methyl]phenoxy}-3-piperidin-1-ylpropan-2-ol

理论计算性质

JChem

• Acid pKa: 14.07911
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.5300426
• LogD (pH = 7.4): -1.2458185
• Log P: 1.9027263
• 摩尔折射率: 108.103 cm^3
• 极化性: 42.378212 Å^3
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.54
• LOG S: -3.0
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 7